material

YSi

ID:

mp-9972

DOI:

10.17188/1317209


Tags: Yttrium silicide (1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.850 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.46 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <1 1 1> <0 0 1> 0.030 135.9
Ni (mp-23) <1 1 1> <0 1 1> 0.053 192.8
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.055 346.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.066 162.3
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.067 219.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.070 219.0
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.071 346.1
Si (mp-149) <1 1 0> <0 1 0> 0.076 296.7
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.077 131.4
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.077 296.7
Cu (mp-30) <1 0 0> <1 1 0> 0.078 131.4
GaN (mp-804) <1 0 0> <0 0 1> 0.081 135.9
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.087 262.8
GaN (mp-804) <0 0 1> <0 1 1> 0.094 144.6
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.095 226.5
Al (mp-134) <1 0 0> <1 1 0> 0.095 131.4
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.095 182.5
GaAs (mp-2534) <1 0 0> <1 1 0> 0.099 131.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.104 43.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.106 226.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.106 90.6
KP(HO2)2 (mp-23959) <1 0 1> <0 0 1> 0.111 135.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.115 226.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.117 226.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.117 181.2
GaSe (mp-1943) <1 0 0> <1 0 0> 0.127 202.9
AlN (mp-661) <1 1 1> <0 0 1> 0.127 226.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.128 226.5
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.129 313.1
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.137 182.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.139 226.5
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.144 131.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.157 162.3
Ge (mp-32) <1 0 0> <1 1 0> 0.158 131.4
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.174 219.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.175 60.8
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.191 263.7
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.193 263.7
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.196 131.9
Mg (mp-153) <1 0 0> <0 0 1> 0.196 135.9
NaCl (mp-22862) <1 0 0> <1 1 0> 0.197 131.4
GaP (mp-2490) <1 1 0> <0 1 0> 0.199 296.7
GaSe (mp-1943) <1 0 1> <0 1 0> 0.203 280.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.205 202.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.208 317.1
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.229 280.2
LiF (mp-1138) <1 1 1> <0 1 0> 0.231 313.1
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.233 214.3
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.238 164.8
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.238 192.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 42 67 0 0 0
42 199 26 0 0 0
67 26 178 0 0 0
0 0 0 48 0 0
0 0 0 0 100 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
7.7 -1.3 -2.7 0 0 0
-1.3 5.3 -0.3 0 0 0
-2.7 -0.3 6.7 0 0 0
0 0 0 21 0 0
0 0 0 0 10 0
0 0 0 0 0 17.1
Shear Modulus GV
68 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Si Y_sv
Final Energy/Atom
-6.7971 eV
Corrected Energy
-27.1884 eV
-27.1884 eV = -27.1884 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 658905
  • 652579
  • 42949
  • 652567

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)